N-[[7-[(2S)-butan-2-yl]cyclohepta-1,3,6-trien-1-yl]methyl]propan-1-imine

C15H23N — CID 146180344

IUPACN-[[7-[(2S)-butan-2-yl]cyclohepta-1,3,6-trien-1-yl]methyl]propan-1-imine
SMILESCC/C=N/CC1=CC=CCC=C1[C@@H](C)CC
InChIInChI=1S/C15H23N/c1-4-11-16-12-14-9-7-6-8-10-15(14)13(3)5-2/h6-7,9-11,13H,4-5,8,12H2,1-3H3/b16-11+/t13-/m0/s1
InChIKeyYRXPNLFFFUVEQQ-XDUBLRSXSA-N
MW217.36 g/mol
LogP4.33
Rot. Bonds5

About N-[[7-[(2S)-butan-2-yl]cyclohepta-1,3,6-trien-1-yl]methyl]propan-1-imine

N-[[7-[(2S)-butan-2-yl]cyclohepta-1,3,6-trien-1-yl]methyl]propan-1-imine (PubChem CID 146180344) has the molecular formula C15H23N and a molecular weight of 217.36 g/mol. Its IUPAC name is N-[[7-[(2S)-butan-2-yl]cyclohepta-1,3,6-trien-1-yl]methyl]propan-1-imine.

Molecular Properties

Compound NameN-[[7-[(2S)-butan-2-yl]cyclohepta-1,3,6-trien-1-yl]methyl]propan-1-imine
PubChem CID146180344
Molecular FormulaC15H23N
Molecular Weight217.36 g/mol
Exact Mass217.18
IUPAC NameN-[[7-[(2S)-butan-2-yl]cyclohepta-1,3,6-trien-1-yl]methyl]propan-1-imine
SMILESCC/C=N/CC1=CC=CCC=C1[C@@H](C)CC
InChIInChI=1S/C15H23N/c1-4-11-16-12-14-9-7-6-8-10-15(14)13(3)5-2/h6-7,9-11,13H,4-5,8,12H2,1-3H3/b16-11+/t13-/m0/s1
InChIKeyYRXPNLFFFUVEQQ-XDUBLRSXSA-N
XLogP4.33
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.36
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[7-[(2S)-butan-2-yl]cyclohepta-1,3,6-trien-1-yl]methyl]propan-1-imine?
The IUPAC name of N-[[7-[(2S)-butan-2-yl]cyclohepta-1,3,6-trien-1-yl]methyl]propan-1-imine (CID 146180344) is N-[[7-[(2S)-butan-2-yl]cyclohepta-1,3,6-trien-1-yl]methyl]propan-1-imine.
What is the SMILES notation for N-[[7-[(2S)-butan-2-yl]cyclohepta-1,3,6-trien-1-yl]methyl]propan-1-imine?
The canonical SMILES for N-[[7-[(2S)-butan-2-yl]cyclohepta-1,3,6-trien-1-yl]methyl]propan-1-imine is CC/C=N/CC1=CC=CCC=C1[C@@H](C)CC.
What is the InChIKey of N-[[7-[(2S)-butan-2-yl]cyclohepta-1,3,6-trien-1-yl]methyl]propan-1-imine?
The InChIKey is YRXPNLFFFUVEQQ-XDUBLRSXSA-N. The full InChI is InChI=1S/C15H23N/c1-4-11-16-12-14-9-7-6-8-10-15(14)13(3)5-2/h6-7,9-11,13H,4-5,8,12H2,1-3H3/b16-11+/t13-/m0/s1.
What are the key properties of N-[[7-[(2S)-butan-2-yl]cyclohepta-1,3,6-trien-1-yl]methyl]propan-1-imine?
N-[[7-[(2S)-butan-2-yl]cyclohepta-1,3,6-trien-1-yl]methyl]propan-1-imine has a molecular weight of 217.36 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-[(2S)-butan-2-yl]cyclohepta-1,3,6-trien-1-yl]methyl]propan-1-imine is sourced from PubChem (CID 146180344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).